(Q37259895)

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Simple Formulas for Improved Point-Charge Electrostatics in Classical Force Fields and Hybrid Quantum Mechanical/Molecular Mechanical Embedding.

scientific article published on January 2008

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2 February 2020

Simple Formulas for Improved Point-Charge Electrostatics in Classical Force Fields and Hybrid Quantum Mechanical/Molecular Mechanical Embedding (English)

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2 February 2020

Gerardo Andrés Cisneros

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2 February 2020

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2 February 2020

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S Na-Im Tholander

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2 February 2020

O Parisel

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2 February 2020

T A Darden

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2 February 2020

D Elking

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2 February 2020

J-P Piquemal

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2 February 2020

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1 January 2008

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2 February 2020

International Journal of Quantum Chemistry

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2 February 2020

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2 February 2020

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2 February 2020

1905-1912

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2 February 2020

Anisotropic, Polarizable Molecular Mechanics Studies of Inter- and Intramolecular Interactions and Ligand-Macromolecule Complexes. A Bottom-Up Strategy

1 reference

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Numerical fitting of molecular properties to Hermite Gaussians

1 reference

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1 reference

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Quantum mechanics/molecular mechanics electrostatic embedding with continuous and discrete functions

1 reference

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Towards a force field based on density fitting

1 reference

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The Amber biomolecular simulation programs

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Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

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Electrostatic energy in the effective fragment potential method: theory and application to benzene dimer.

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Quadratic string method for determining the minimum-energy path based on multiobjective optimization

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Theoretical and experimental determination on two substrates turned over by 4-oxalocrotonate tautomerase

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1 reference

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3 September 2018

The protein backbone makes important contributions to 4-oxalocrotonate tautomerase enzyme catalysis: understanding from theory and experiment

1 reference

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Self-Consistent Polarization of the Boundary in the Redistributed Charge and Dipole Scheme for Combined Quantum-Mechanical and Molecular-Mechanical Calculations

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Improved pseudobonds for combined ab initio quantum mechanical/molecular mechanical methods

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The electrostatic potential generated by topological atoms. II. Inverse multipole moments

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[Pb(H2O)]2+ and [Pb(OH)]+: four-component density functional theory calculations, correlated scalar relativistic constrained-space orbital variation energy decompositions, and topological analysis

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A Critical Evaluation of Different QM/MM Frontier Treatments with SCC-DFTB as the QM Method

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Towards accurate solvation dynamics of divalent cations in water using the polarizable amoeba force field: From energetics to structure

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Charge-dependent model for many-body polarization, exchange, and dispersion interactions in hybrid quantum mechanical/molecular mechanical calculations

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12 December 2020

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Improved Formulas for the Calculation of the Electrostatic Contribution to the Intermolecular Interaction Energy from Multipolar Expansion of the Electronic Distribution

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12 December 2020

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Toward a Separate Reproduction of the Contributions to the Hartree-Fock and DFT Intermolecular Interaction Energies by Polarizable Molecular Mechanics with the SIBFA Potential

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10.1002/QUA.21675

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2 February 2020

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2 February 2020

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2 February 2020

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